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Project: Theoretical studies of endohedral fullerenes

Research group: Soft Matter

Project summary

Endohedral fullerenes, i.e. cage-like hollow carbon molecules with an atom or a small molecule trapped inside, are fascinating species with unusual properties attractive for applications. With Gd atom inside they can serve as MRI contrast agents, with a radioactive metal as radiotracers, with N atom as q-bits in quantum computers, with metal nitrides as materials for organic solar cells, etc. The applications, however, are hindered by high costs of preparation of these compounds and too many possible combinations of fullerenes and encapsulated species. For these reasons the theoretical predictions can be particularly valuable.

The goal of this Ph.D. project is to obtain structural, spectral, thermodynamic and kinetic predictions by standard methods of quantum chemistry and statistical thermodynamics for several endohedrals, namely metallofullerenes studied experimentally by partner research groups, e.g., DOI: 10.1002/anie.201604121. Going beyond the standard calculations is also possible for an enthusiastic student, e.g. calculation of an inherently quantum motion of the encapsulated species by path-integral Monte Carlo methods (from the calculation of the potential to the simulational methodology).

Profile of an ideal candidate: M.Sc. or equivalent degree in Chemistry, Physics, Material Science or a related field (required), working communication skills in English, background in quantum chemistry, statistical thermodynamics and Unix-like operating systems.